2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide

• ChemBase编号: 495141
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1(c(nnn1)CN1C[C@H](O[C@H](C1)C)C)CC(=O)NCCc1nc(ccc1)C
• Canonical SMILES: O=C(Cn1nnnc1CN1C[C@H](C)O[C@@H](C1)C)NCCc1cccc(n1)C
• InChI: InChI=1S/C18H27N7O2/c1-13-5-4-6-16(20-13)7-8-19-18(26)12-25-17(21-22-23-25)11-24-9-14(2)27-15(3)10-24/h4-6,14-15H,7-12H2,1-3H3,(H,19,26)/t14-,15+
• InChIKey: XRJZUSCBCDDVLS-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(5-{[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl}-1,2,3,4-tetrazol-1-yl)-N-[2-(6-methylpyridin-2-yl)ethyl]acetamide
• 别名: 2-(5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]methyl}-1H-tetrazol-1-yl)-N-[2-(6-methyl-2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.01753
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.4158128
• LogD (pH = 7.4): -0.17050436
• Log P: -0.16670324
• 摩尔折射率: 113.3443 cm^3
• 极化性: 38.843502 Å^3
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.61
• 极化表面积: 98.06 Å^2
• 可自由旋转的化学键: 7